MMsINC Database Search


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MMsINC code: MMs00412704

Type: Neutral
Formula: C₂₁H₂₁N₂S+

SMILES:

S\1c2c(N(CC)/C/1=C/c1[n+](c3c(cc(cc3)C)cc1)C)cccc2

InChI:

InChI=1/C21H21N2S/c1-4-23-19-7-5-6-8-20(19)24-21(23)14-17-11-10-16-13-15(2)9-12-18(16)22(17)3/h5-14H,4H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.978 kcal/mol

Physical Properties
Molecular Weight: 333.479 g/mol	logS: -5.69426	SlogP: 5.26252	Reactive groups: 0

Topological Properties
Globularity: 0.0613503	Sterimol/B1: 2.4706	Sterimol/B2: 2.96221	Sterimol/B3: 3.94727
Sterimol/B4: 7.86892	Sterimol/L: 17.6052

Surface and Volume Properties
Accessible surface: 587.947	Positive charged surface: 358.336	Negative charged surface: 224.539	Volume: 335.625
Hydrophobic surface: 498.213	Hydrophilic surface: 89.734

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.